4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide

• ChemBase编号: 558322
• 分子式: C20H30N6OS
• 平均质量: 402.5568
• 单一同位素质量: 402.22018061
• SMILES: c1(n(nnn1)CCCC(=O)NCc1ccc(SC)cc1)CN1CCC(CC1)C
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C20H30N6OS/c1-16-9-12-25(13-10-16)15-19-22-23-24-26(19)11-3-4-20(27)21-14-17-5-7-18(28-2)8-6-17/h5-8,16H,3-4,9-15H2,1-2H3,(H,21,27)
• InChIKey: IRDHAZXORPWCEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide
• 别名: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[4-(methylthio)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.17666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.841841
• LogD (pH = 7.4): 2.152709
• Log P: 2.2777412
• 摩尔折射率: 127.7243 cm^3
• 极化性: 43.972206 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8